NPASS drugs

Drug Information

Drug ID:	NPD8101
Drug Name:	Fiboflapon
Molecular Formula:	C38H43N3O4S
Canonical SMILES:	CCOc1ccc(cn1)c1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc(cn1)C)SC(C)(C)C
Standard InCHI:	InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)
Standard InCHIKey:	DFQGDHBGRSTTHX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8101

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	341
0.1-0.2	1681
0.2-0.3	8369
0.3-0.4	5781
0.4-0.5	11161
0.5-0.6	2214
0.6-0.7	1202
0.7-0.8	141
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7773	NPC472098
Intermediate Similarity	0.7577	NPC475774
Intermediate Similarity	0.7542	NPC472099
Intermediate Similarity	0.747	NPC478080
Intermediate Similarity	0.7469	NPC15801
Intermediate Similarity	0.7467	NPC264166
Intermediate Similarity	0.7467	NPC274291
Intermediate Similarity	0.7467	NPC329708
Intermediate Similarity	0.7467	NPC47059
Intermediate Similarity	0.7467	NPC118832
Intermediate Similarity	0.7467	NPC165349
Intermediate Similarity	0.7457	NPC290689
Intermediate Similarity	0.7435	NPC472111
Intermediate Similarity	0.7403	NPC193238
Intermediate Similarity	0.7371	NPC17437
Intermediate Similarity	0.7371	NPC82548
Intermediate Similarity	0.7364	NPC60621
Intermediate Similarity	0.7362	NPC476287
Intermediate Similarity	0.735	NPC208284
Intermediate Similarity	0.7347	NPC329631
Intermediate Similarity	0.7311	NPC96321
Intermediate Similarity	0.7309	NPC477066
Intermediate Similarity	0.7306	NPC475720
Intermediate Similarity	0.7306	NPC474192
Intermediate Similarity	0.728	NPC477067
Intermediate Similarity	0.728	NPC478081
Intermediate Similarity	0.728	NPC478082
Intermediate Similarity	0.7253	NPC313189
Intermediate Similarity	0.7249	NPC476582
Intermediate Similarity	0.7249	NPC4071
Intermediate Similarity	0.7249	NPC476578
Intermediate Similarity	0.7247	NPC24802
Intermediate Similarity	0.7236	NPC469554
Intermediate Similarity	0.7234	NPC470020
Intermediate Similarity	0.7229	NPC41679
Intermediate Similarity	0.7227	NPC329982
Intermediate Similarity	0.7218	NPC295228
Intermediate Similarity	0.7215	NPC317752
Intermediate Similarity	0.7211	NPC473540
Intermediate Similarity	0.7208	NPC213530
Intermediate Similarity	0.7208	NPC193267
Intermediate Similarity	0.7198	NPC472435
Intermediate Similarity	0.7195	NPC476999
Intermediate Similarity	0.7193	NPC251090
Intermediate Similarity	0.719	NPC216612
Intermediate Similarity	0.7184	NPC311906
Intermediate Similarity	0.7184	NPC314954
Intermediate Similarity	0.7181	NPC472436
Intermediate Similarity	0.7181	NPC307963
Intermediate Similarity	0.7173	NPC296482
Intermediate Similarity	0.7173	NPC264176
Intermediate Similarity	0.7173	NPC53069
Intermediate Similarity	0.7173	NPC202768
Intermediate Similarity	0.7173	NPC318299
Intermediate Similarity	0.7173	NPC112206
Intermediate Similarity	0.7173	NPC202605
Intermediate Similarity	0.7172	NPC319232
Intermediate Similarity	0.7172	NPC24370
Intermediate Similarity	0.7167	NPC16452
Intermediate Similarity	0.7167	NPC36229
Intermediate Similarity	0.7167	NPC476581
Intermediate Similarity	0.7165	NPC161801
Intermediate Similarity	0.7165	NPC328928
Intermediate Similarity	0.7161	NPC471304
Intermediate Similarity	0.7161	NPC5145
Intermediate Similarity	0.716	NPC322482
Intermediate Similarity	0.7154	NPC208522
Intermediate Similarity	0.7143	NPC271215
Intermediate Similarity	0.7143	NPC149471
Intermediate Similarity	0.7143	NPC176538
Intermediate Similarity	0.7137	NPC96584
Intermediate Similarity	0.7137	NPC255800
Intermediate Similarity	0.7131	NPC475816
Intermediate Similarity	0.712	NPC285343
Intermediate Similarity	0.712	NPC476995
Intermediate Similarity	0.7119	NPC469589
Intermediate Similarity	0.7116	NPC478011
Intermediate Similarity	0.7116	NPC478012
Intermediate Similarity	0.711	NPC314056
Intermediate Similarity	0.7107	NPC132642
Intermediate Similarity	0.7106	NPC135549
Intermediate Similarity	0.7104	NPC53534
Intermediate Similarity	0.7102	NPC470018
Intermediate Similarity	0.7102	NPC214980
Intermediate Similarity	0.7097	NPC49547
Intermediate Similarity	0.7097	NPC101543
Intermediate Similarity	0.7095	NPC314270
Intermediate Similarity	0.7094	NPC285558
Intermediate Similarity	0.7093	NPC92111
Intermediate Similarity	0.709	NPC314176
Intermediate Similarity	0.7089	NPC167860
Intermediate Similarity	0.7089	NPC123976
Intermediate Similarity	0.7083	NPC152768
Intermediate Similarity	0.7083	NPC148183
Intermediate Similarity	0.7083	NPC469928
Intermediate Similarity	0.7076	NPC287208
Intermediate Similarity	0.7075	NPC473312
Intermediate Similarity	0.7073	NPC186351
Intermediate Similarity	0.7073	NPC74575
Intermediate Similarity	0.7072	NPC152620
Intermediate Similarity	0.7071	NPC266931
Intermediate Similarity	0.7069	NPC315491
Intermediate Similarity	0.7069	NPC45459
Intermediate Similarity	0.7069	NPC213308
Intermediate Similarity	0.7068	NPC220852
Intermediate Similarity	0.7068	NPC323752
Intermediate Similarity	0.7064	NPC474145
Intermediate Similarity	0.7064	NPC475841
Intermediate Similarity	0.7056	NPC260434
Intermediate Similarity	0.7051	NPC476138
Intermediate Similarity	0.7051	NPC245816
Intermediate Similarity	0.7048	NPC76748
Intermediate Similarity	0.7047	NPC75179
Intermediate Similarity	0.704	NPC39370
Intermediate Similarity	0.7039	NPC31930
Intermediate Similarity	0.7036	NPC99891
Intermediate Similarity	0.7034	NPC88008
Intermediate Similarity	0.7034	NPC53344
Intermediate Similarity	0.7033	NPC103687
Intermediate Similarity	0.7033	NPC132631
Intermediate Similarity	0.703	NPC478013
Intermediate Similarity	0.7029	NPC171409
Intermediate Similarity	0.7029	NPC94157
Intermediate Similarity	0.7029	NPC26679
Intermediate Similarity	0.7029	NPC96405
Intermediate Similarity	0.7028	NPC473186
Intermediate Similarity	0.7026	NPC287437
Intermediate Similarity	0.7025	NPC204446
Intermediate Similarity	0.7025	NPC100079
Intermediate Similarity	0.7025	NPC23614
Intermediate Similarity	0.7021	NPC475070
Intermediate Similarity	0.702	NPC81939
Intermediate Similarity	0.702	NPC472434
Intermediate Similarity	0.7017	NPC188420
Intermediate Similarity	0.7013	NPC156704
Intermediate Similarity	0.7013	NPC267928
Intermediate Similarity	0.7009	NPC211813
Intermediate Similarity	0.7008	NPC72905
Intermediate Similarity	0.7004	NPC296527
Intermediate Similarity	0.7	NPC141053
Intermediate Similarity	0.7	NPC473105
Remote Similarity	0.6996	NPC234197
Remote Similarity	0.6996	NPC477019
Remote Similarity	0.6992	NPC475666
Remote Similarity	0.6988	NPC201508
Remote Similarity	0.6987	NPC133140
Remote Similarity	0.6987	NPC195268
Remote Similarity	0.6985	NPC478006
Remote Similarity	0.6983	NPC476041
Remote Similarity	0.6983	NPC304926
Remote Similarity	0.6982	NPC211997
Remote Similarity	0.6979	NPC223427
Remote Similarity	0.6977	NPC26543
Remote Similarity	0.6976	NPC476997
Remote Similarity	0.6975	NPC174672
Remote Similarity	0.6975	NPC174758
Remote Similarity	0.6973	NPC478083
Remote Similarity	0.6969	NPC81175
Remote Similarity	0.6969	NPC148889
Remote Similarity	0.6965	NPC471891
Remote Similarity	0.6958	NPC251160
Remote Similarity	0.6957	NPC474183
Remote Similarity	0.6955	NPC227824
Remote Similarity	0.6955	NPC473041
Remote Similarity	0.695	NPC137353
Remote Similarity	0.6948	NPC476998
Remote Similarity	0.6948	NPC476996
Remote Similarity	0.6944	NPC477549
Remote Similarity	0.6944	NPC470017
Remote Similarity	0.6942	NPC470799
Remote Similarity	0.6942	NPC8022
Remote Similarity	0.6937	NPC134586
Remote Similarity	0.6935	NPC326930
Remote Similarity	0.6935	NPC6215
Remote Similarity	0.6935	NPC475301
Remote Similarity	0.6932	NPC180504
Remote Similarity	0.6929	NPC236668
Remote Similarity	0.6929	NPC478010
Remote Similarity	0.6929	NPC478009
Remote Similarity	0.6926	NPC74360
Remote Similarity	0.6926	NPC46451
Remote Similarity	0.6923	NPC329793
Remote Similarity	0.6923	NPC125597
Remote Similarity	0.6923	NPC21638
Remote Similarity	0.6923	NPC153400
Remote Similarity	0.692	NPC317373
Remote Similarity	0.692	NPC470164
Remote Similarity	0.692	NPC475253
Remote Similarity	0.692	NPC238457
Remote Similarity	0.692	NPC323345
Remote Similarity	0.6917	NPC470022
Remote Similarity	0.6917	NPC28945
Remote Similarity	0.6914	NPC142385
Remote Similarity	0.6911	NPC280272
Remote Similarity	0.6911	NPC118121
Remote Similarity	0.6908	NPC13603
Remote Similarity	0.6908	NPC476994
Remote Similarity	0.6907	NPC476098
Remote Similarity	0.6905	NPC327769
Remote Similarity	0.6905	NPC253675

Drug Structure

NPD8101 OpenBabel08211713002D 47 51 0 0 0 0 0 0 0 0999 V2000 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2840 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1801 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9721 -3.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -5.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 -3.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4180 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 0.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4180 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 -3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1501 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2840 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2840 0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2840 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1501 -1.0565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -2.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -3.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4180 -3.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -3.8166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -3.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 25 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 8 44 1 0 0 0 0 9 15 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 2 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 18 34 1 0 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 28 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 27 28 1 0 0 0 0 29 39 2 0 0 0 0 30 45 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 0 0 0 0 33 41 1 0 0 0 0 34 40 2 0 0 0 0 34 44 1 0 0 0 0 35 46 1 0 0 0 0 36 38 1 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 46 1 0 0 0 0 43 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	637.30
ALogP	3.3427
MLogP	4.76
XLogP	9.037
HDA	5
HBD	1
Rotatable Bonds	21
TPSA	111.77
RO5 Violation	2